DFT calculation on Electronic and Thermal properties of ScN under GGA and LDA

ABSTRACT

ScN has been a different transition metal compound among the nitrides family. Though it crystallized in cubic rock-sal structure but it had different electronic band profile. We have performed electronic structure calculations on ScN using full-potential linear augmented plane wave method (FP-LAPW) method within the DFT using LDA and GGA to reveal its band structure. Our results showed its semimetallic nature, which agreed well with the others theoretical findings. Nevertheless, few experimental findings showed it a semiconductor with band gap value of 1.3±0.3 eV. Further, ScN is the best candidate for thermoelectric and thermodynamic applications. Therefore various thermodynamic parameters like specific heat at constant volume, thermal expansion coefficient, Debye temperature and entropy were calculated under different temperature and pressure.

FULL TEXT